REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1f9r_1_A DATA FIRST_RESID 6 DATA SEQUENCE GDLQcLcVKT TSQVRPRHIT SLEVIKAGPH cAVPQLIATL KNGRKIcLDL DATA SEQUENCE QAPLYKKIIK KLLES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.909 174.900 0.016 0.000 0.946 6 G CA 0.000 45.108 45.100 0.013 0.000 0.502 7 D N 0.262 120.673 120.400 0.019 0.000 2.234 7 D HA 0.080 4.720 4.640 0.000 0.000 0.205 7 D C 1.366 177.680 176.300 0.023 0.000 0.962 7 D CA 0.812 54.823 54.000 0.017 0.000 0.855 7 D CB 0.266 41.074 40.800 0.014 0.000 0.951 7 D HN 0.336 nan 8.370 nan 0.000 0.500 8 L N 0.596 121.842 121.223 0.038 0.000 2.352 8 L HA 0.424 4.764 4.340 0.000 0.000 0.269 8 L C 0.348 177.256 176.870 0.064 0.000 1.034 8 L CA -0.684 54.187 54.840 0.053 0.000 0.806 8 L CB 1.491 43.593 42.059 0.073 0.000 1.244 8 L HN -0.042 nan 8.230 nan 0.000 0.447 9 Q N 0.038 119.875 119.800 0.062 0.000 2.605 9 Q HA 0.453 4.793 4.340 0.000 0.000 0.296 9 Q C -1.228 174.817 176.000 0.076 0.000 1.056 9 Q CA -0.948 54.888 55.803 0.054 0.000 0.778 9 Q CB 1.584 30.338 28.738 0.027 0.000 1.497 9 Q HN 0.532 nan 8.270 nan 0.000 0.443 10 c N 1.022 119.658 118.600 0.061 0.000 2.665 10 c HA 0.019 4.589 4.570 0.000 0.000 0.416 10 c C 1.710 175.826 174.090 0.044 0.000 1.305 10 c CA -0.273 56.098 56.329 0.069 0.000 1.903 10 c CB -0.361 42.171 42.510 0.036 0.000 2.704 10 c HN 0.833 nan 8.230 nan 0.000 0.629 11 L N 2.486 123.732 121.223 0.039 0.000 2.202 11 L HA 0.182 4.522 4.340 0.000 0.000 0.205 11 L C 1.120 177.996 176.870 0.010 0.000 1.083 11 L CA 1.396 56.246 54.840 0.016 0.000 0.790 11 L CB -0.239 41.823 42.059 0.004 0.000 0.942 11 L HN 0.788 nan 8.230 nan 0.000 0.452 12 c N -0.690 117.916 118.600 0.011 0.000 2.514 12 c HA 0.301 4.871 4.570 0.000 0.000 0.392 12 c C 1.922 176.014 174.090 0.003 0.000 1.294 12 c CA -0.717 55.614 56.329 0.003 0.000 1.957 12 c CB 0.748 43.258 42.510 -0.002 0.000 2.541 12 c HN 0.300 nan 8.230 nan 0.000 0.569 13 V N 2.582 122.496 119.914 0.001 0.000 2.788 13 V HA 0.093 4.213 4.120 0.000 0.000 0.241 13 V C 0.639 176.732 176.094 -0.002 0.000 1.083 13 V CA 1.163 63.463 62.300 -0.000 0.000 1.103 13 V CB -0.519 31.304 31.823 -0.000 0.000 0.800 13 V HN 0.976 nan 8.190 nan 0.000 0.476 14 K N -0.046 120.352 120.400 -0.003 0.000 2.578 14 K HA 0.578 4.898 4.320 0.000 0.000 0.287 14 K C -0.936 175.662 176.600 -0.004 0.000 1.010 14 K CA -0.514 55.771 56.287 -0.003 0.000 0.889 14 K CB 1.878 34.377 32.500 -0.002 0.000 1.514 14 K HN 0.082 nan 8.250 nan 0.000 0.424 15 T N -1.512 113.040 114.554 -0.004 0.000 2.940 15 T HA 0.505 4.855 4.350 0.000 0.000 0.288 15 T C -0.398 174.303 174.700 0.001 0.000 1.033 15 T CA -0.628 61.470 62.100 -0.003 0.000 1.033 15 T CB 1.621 70.486 68.868 -0.004 0.000 1.079 15 T HN 0.472 nan 8.240 nan 0.000 0.496 16 T N 1.483 116.039 114.554 0.003 0.000 2.855 16 T HA 0.517 4.867 4.350 0.000 0.000 0.281 16 T C 1.143 175.849 174.700 0.010 0.000 1.007 16 T CA -0.498 61.604 62.100 0.003 0.000 1.009 16 T CB 1.556 70.423 68.868 -0.000 0.000 0.983 16 T HN 0.859 nan 8.240 nan 0.000 0.455 17 S N 1.464 117.169 115.700 0.008 0.000 2.549 17 S HA 0.115 4.585 4.470 0.000 0.000 0.225 17 S C 0.319 174.923 174.600 0.007 0.000 1.039 17 S CA -0.413 57.796 58.200 0.014 0.000 0.942 17 S CB 0.294 63.503 63.200 0.014 0.000 0.881 17 S HN 0.471 nan 8.310 nan 0.000 0.503 18 Q N 2.041 121.839 119.800 -0.004 0.000 2.569 18 Q HA 0.655 4.995 4.340 0.000 0.000 0.226 18 Q C -0.997 174.985 176.000 -0.031 0.000 1.136 18 Q CA -0.135 55.660 55.803 -0.015 0.000 0.947 18 Q CB 0.971 29.698 28.738 -0.018 0.000 1.218 18 Q HN 0.338 nan 8.270 nan 0.000 0.547 19 V N 2.128 122.027 119.914 -0.026 0.000 3.147 19 V HA 0.499 4.619 4.120 0.000 0.000 0.299 19 V C -1.545 174.540 176.094 -0.016 0.000 1.302 19 V CA -0.881 61.391 62.300 -0.047 0.000 1.015 19 V CB 2.419 34.230 31.823 -0.020 0.000 1.086 19 V HN 0.522 nan 8.190 nan 0.000 0.437 20 R N 4.880 125.368 120.500 -0.021 0.000 2.254 20 R HA 0.385 4.725 4.340 0.000 0.000 0.318 20 R C -2.051 174.347 176.300 0.164 0.000 1.031 20 R CA -2.257 53.911 56.100 0.114 0.000 0.905 20 R CB 1.239 31.713 30.300 0.291 0.000 1.050 20 R HN 0.525 nan 8.270 nan 0.000 0.456 21 P HA -0.145 nan 4.420 nan 0.000 0.217 21 P C 0.814 178.166 177.300 0.086 0.000 1.151 21 P CA 1.317 64.465 63.100 0.079 0.000 0.849 21 P CB 0.292 32.021 31.700 0.048 0.000 0.787 22 R N -1.570 118.986 120.500 0.093 0.000 2.139 22 R HA -0.170 4.170 4.340 0.000 0.000 0.243 22 R C 1.982 178.252 176.300 -0.050 0.000 1.145 22 R CA 1.426 57.529 56.100 0.006 0.000 0.976 22 R CB -1.253 29.015 30.300 -0.053 0.000 0.866 22 R HN 0.446 nan 8.270 nan 0.000 0.449 23 H N -0.728 118.346 119.070 0.008 0.000 2.551 23 H HA 0.176 4.732 4.556 0.000 0.000 0.266 23 H C 0.032 175.366 175.328 0.009 0.000 0.977 23 H CA 0.202 56.255 56.048 0.008 0.000 1.163 23 H CB 0.074 29.841 29.762 0.008 0.000 1.381 23 H HN 0.083 nan 8.280 nan 0.000 0.581 24 I N 0.935 121.573 120.570 0.114 0.000 2.396 24 I HA -0.022 4.148 4.170 0.000 0.000 0.289 24 I C 1.428 177.570 176.117 0.042 0.000 1.056 24 I CA 0.095 61.438 61.300 0.072 0.000 1.365 24 I CB 1.480 39.519 38.000 0.065 0.000 1.407 24 I HN 0.159 nan 8.210 nan 0.000 0.509 25 T N 2.488 117.063 114.554 0.034 0.000 3.040 25 T HA 0.060 4.410 4.350 0.000 0.000 0.252 25 T C 0.561 175.272 174.700 0.018 0.000 1.064 25 T CA 0.293 62.405 62.100 0.020 0.000 1.110 25 T CB 0.257 69.135 68.868 0.017 0.000 0.921 25 T HN 0.552 nan 8.240 nan 0.000 0.480 26 S N -0.260 115.453 115.700 0.022 0.000 2.533 26 S HA 0.663 5.133 4.470 0.000 0.000 0.271 26 S C -2.245 172.369 174.600 0.023 0.000 1.143 26 S CA -0.832 57.380 58.200 0.019 0.000 0.891 26 S CB 1.511 64.719 63.200 0.013 0.000 1.105 26 S HN 0.366 nan 8.310 nan 0.000 0.468 27 L N 3.527 124.764 121.223 0.023 0.000 2.376 27 L HA 0.670 5.010 4.340 0.000 0.000 0.275 27 L C -0.644 176.235 176.870 0.015 0.000 0.987 27 L CA -0.073 54.782 54.840 0.025 0.000 0.828 27 L CB 1.734 43.819 42.059 0.044 0.000 1.249 27 L HN 0.820 nan 8.230 nan 0.000 0.409 28 E N 4.251 124.454 120.200 0.004 0.000 2.113 28 E HA 0.498 4.848 4.350 0.000 0.000 0.273 28 E C -1.611 174.981 176.600 -0.013 0.000 0.924 28 E CA -0.727 55.669 56.400 -0.005 0.000 0.764 28 E CB 1.464 31.156 29.700 -0.013 0.000 1.104 28 E HN 0.513 nan 8.360 nan 0.000 0.406 29 V N 7.048 126.955 119.914 -0.011 0.000 2.318 29 V HA 0.299 4.419 4.120 0.000 0.000 0.271 29 V C 0.097 176.180 176.094 -0.018 0.000 1.030 29 V CA -0.478 61.810 62.300 -0.021 0.000 0.844 29 V CB 0.635 32.452 31.823 -0.009 0.000 1.015 29 V HN 0.662 nan 8.190 nan 0.000 0.460 30 I N 4.843 125.401 120.570 -0.019 0.000 2.307 30 I HA 0.348 4.518 4.170 0.000 0.000 0.289 30 I C 0.550 176.694 176.117 0.044 0.000 1.021 30 I CA -0.455 60.840 61.300 -0.009 0.000 1.224 30 I CB 1.083 39.062 38.000 -0.035 0.000 1.376 30 I HN 0.537 nan 8.210 nan 0.000 0.470 31 K N 4.809 125.241 120.400 0.053 0.000 2.469 31 K HA 0.305 4.625 4.320 0.000 0.000 0.274 31 K C 0.257 176.957 176.600 0.168 0.000 0.983 31 K CA -0.238 56.096 56.287 0.079 0.000 0.974 31 K CB 0.709 33.247 32.500 0.064 0.000 0.913 31 K HN 0.731 nan 8.250 nan 0.000 0.493 32 A N 2.218 125.084 122.820 0.077 0.000 2.386 32 A HA 0.547 4.867 4.320 0.000 0.000 0.246 32 A C 0.504 178.050 177.584 -0.063 0.000 1.089 32 A CA 0.526 52.554 52.037 -0.014 0.000 0.790 32 A CB 0.379 19.348 19.000 -0.051 0.000 1.042 32 A HN 0.928 nan 8.150 nan 0.000 0.497 33 G N -1.013 107.577 108.800 -0.350 0.000 2.356 33 G HA2 0.418 4.378 3.960 0.000 0.000 0.281 33 G HA3 0.418 4.378 3.960 0.000 0.000 0.281 33 G C -2.601 172.062 174.900 -0.394 0.000 1.246 33 G CA 0.197 45.142 45.100 -0.257 0.000 0.889 33 G HN 0.327 nan 8.290 nan 0.000 0.486 34 P HA -0.106 nan 4.420 nan 0.000 0.215 34 P C 1.533 178.746 177.300 -0.144 0.000 1.157 34 P CA 2.268 65.304 63.100 -0.107 0.000 0.874 34 P CB -0.250 31.452 31.700 0.004 0.000 0.790 35 H N -2.869 116.197 119.070 -0.007 0.000 2.387 35 H HA 0.049 4.605 4.556 0.000 0.000 0.299 35 H C 0.372 175.694 175.328 -0.009 0.000 1.090 35 H CA 0.462 56.505 56.048 -0.008 0.000 1.332 35 H CB -0.935 28.822 29.762 -0.008 0.000 1.386 35 H HN 0.137 nan 8.280 nan 0.000 0.516 36 c N -0.299 117.926 118.600 -0.625 0.000 2.931 36 c HA 0.673 5.243 4.570 0.000 0.000 0.370 36 c C 1.224 175.128 174.090 -0.310 0.000 1.071 36 c CA -0.128 56.038 56.329 -0.271 0.000 1.266 36 c CB 0.567 43.080 42.510 0.005 0.000 1.691 36 c HN 0.662 nan 8.230 nan 0.000 0.511 37 A N 3.191 125.917 122.820 -0.157 0.000 2.206 37 A HA 0.366 4.686 4.320 0.000 0.000 0.211 37 A C 0.690 178.226 177.584 -0.079 0.000 1.158 37 A CA 1.402 53.369 52.037 -0.116 0.000 0.761 37 A CB -0.329 18.626 19.000 -0.075 0.000 0.801 37 A HN 1.727 nan 8.150 nan 0.000 0.473 38 V N -4.696 115.181 119.914 -0.062 0.000 2.864 38 V HA 0.662 4.782 4.120 0.000 0.000 0.314 38 V C -3.310 172.777 176.094 -0.013 0.000 1.073 38 V CA -3.038 59.241 62.300 -0.035 0.000 0.956 38 V CB 1.599 33.405 31.823 -0.029 0.000 1.023 38 V HN -0.009 nan 8.190 nan 0.000 0.435 39 P HA 0.381 nan 4.420 nan 0.000 0.272 39 P C -1.050 176.236 177.300 -0.024 0.000 1.223 39 P CA -0.067 63.028 63.100 -0.009 0.000 0.784 39 P CB 0.328 32.004 31.700 -0.040 0.000 0.923 40 Q N 0.967 120.757 119.800 -0.016 0.000 2.375 40 Q HA 0.589 4.929 4.340 0.000 0.000 0.271 40 Q C -1.328 174.637 176.000 -0.058 0.000 1.074 40 Q CA -0.817 54.968 55.803 -0.030 0.000 0.808 40 Q CB 1.691 30.431 28.738 0.003 0.000 1.327 40 Q HN 0.183 nan 8.270 nan 0.000 0.441 41 L N 3.277 124.456 121.223 -0.073 0.000 2.384 41 L HA 0.363 4.703 4.340 0.000 0.000 0.261 41 L C -1.118 175.731 176.870 -0.035 0.000 1.024 41 L CA -0.202 54.592 54.840 -0.076 0.000 0.899 41 L CB 1.218 43.191 42.059 -0.144 0.000 1.243 41 L HN 0.570 nan 8.230 nan 0.000 0.449 42 I N 2.624 123.182 120.570 -0.021 0.000 2.301 42 I HA 0.496 4.667 4.170 0.000 0.000 0.292 42 I C 0.711 176.830 176.117 0.003 0.000 1.046 42 I CA -0.493 60.802 61.300 -0.009 0.000 1.282 42 I CB 0.872 38.866 38.000 -0.010 0.000 1.409 42 I HN 0.526 nan 8.210 nan 0.000 0.484 43 A N 5.495 128.322 122.820 0.011 0.000 2.292 43 A HA 0.705 5.025 4.320 0.000 0.000 0.319 43 A C 0.232 177.828 177.584 0.020 0.000 1.206 43 A CA -0.361 51.689 52.037 0.022 0.000 0.835 43 A CB 0.556 19.576 19.000 0.033 0.000 1.164 43 A HN 0.658 nan 8.150 nan 0.000 0.505 44 T N 3.383 117.950 114.554 0.023 0.000 2.829 44 T HA 0.541 4.891 4.350 0.000 0.000 0.282 44 T C 0.033 174.753 174.700 0.033 0.000 0.990 44 T CA -0.124 61.989 62.100 0.022 0.000 1.028 44 T CB 0.536 69.414 68.868 0.016 0.000 0.951 44 T HN 0.463 nan 8.240 nan 0.000 0.460 45 L N 2.586 123.832 121.223 0.037 0.000 2.358 45 L HA 0.445 4.785 4.340 0.000 0.000 0.268 45 L C 1.701 178.602 176.870 0.053 0.000 1.032 45 L CA -1.031 53.844 54.840 0.059 0.000 0.805 45 L CB 0.930 43.027 42.059 0.063 0.000 1.253 45 L HN 0.660 nan 8.230 nan 0.000 0.452 46 K N 0.859 121.300 120.400 0.068 0.000 2.173 46 K HA -0.234 4.086 4.320 0.000 0.000 0.207 46 K C 1.289 177.912 176.600 0.037 0.000 1.046 46 K CA 2.230 58.543 56.287 0.044 0.000 0.929 46 K CB -0.399 32.125 32.500 0.041 0.000 0.720 46 K HN 0.704 nan 8.250 nan 0.000 0.453 47 N N -0.955 117.773 118.700 0.046 0.000 2.422 47 N HA -0.005 4.735 4.740 0.000 0.000 0.181 47 N C 1.187 176.710 175.510 0.022 0.000 1.080 47 N CA 0.453 53.522 53.050 0.032 0.000 0.893 47 N CB 0.619 39.127 38.487 0.035 0.000 0.973 47 N HN 0.230 nan 8.380 nan 0.000 0.456 48 G N 1.309 110.123 108.800 0.022 0.000 2.238 48 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 48 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 48 G C 0.121 175.029 174.900 0.013 0.000 0.996 48 G CA -0.122 44.987 45.100 0.015 0.000 0.632 48 G HN 0.492 nan 8.290 nan 0.000 0.503 49 R N 1.304 121.813 120.500 0.015 0.000 2.679 49 R HA 0.508 4.848 4.340 0.000 0.000 0.268 49 R C -0.136 176.171 176.300 0.011 0.000 1.044 49 R CA 0.386 56.493 56.100 0.010 0.000 1.105 49 R CB 0.237 30.542 30.300 0.008 0.000 0.989 49 R HN 0.280 nan 8.270 nan 0.000 0.447 50 K N 4.868 125.272 120.400 0.007 0.000 2.316 50 K HA 0.474 4.794 4.320 0.000 0.000 0.251 50 K C -0.591 176.011 176.600 0.004 0.000 0.934 50 K CA -0.770 55.521 56.287 0.006 0.000 0.802 50 K CB 1.829 34.331 32.500 0.003 0.000 1.171 50 K HN 0.598 nan 8.250 nan 0.000 0.426 51 I N -2.847 117.726 120.570 0.004 0.000 3.279 51 I HA 0.626 4.796 4.170 0.000 0.000 0.315 51 I C -1.135 174.983 176.117 0.001 0.000 1.187 51 I CA -1.033 60.268 61.300 0.002 0.000 0.953 51 I CB 2.048 40.049 38.000 0.003 0.000 1.279 51 I HN 0.501 nan 8.210 nan 0.000 0.465 52 c N 2.228 120.827 118.600 -0.002 0.000 2.456 52 c HA 0.720 5.291 4.570 0.000 0.000 0.325 52 c C 0.012 174.098 174.090 -0.007 0.000 1.217 52 c CA -0.538 55.786 56.329 -0.009 0.000 1.687 52 c CB 1.265 43.767 42.510 -0.012 0.000 2.270 52 c HN 0.527 nan 8.230 nan 0.000 0.499 53 L N 1.812 123.026 121.223 -0.016 0.000 2.344 53 L HA 0.430 4.770 4.340 0.000 0.000 0.272 53 L C -0.025 176.829 176.870 -0.027 0.000 1.035 53 L CA -0.274 54.564 54.840 -0.003 0.000 0.807 53 L CB 0.840 42.914 42.059 0.025 0.000 1.237 53 L HN 0.604 nan 8.230 nan 0.000 0.442 54 D N 1.274 121.680 120.400 0.009 0.000 2.348 54 D HA 0.153 4.793 4.640 0.000 0.000 0.253 54 D C 0.896 177.196 176.300 0.000 0.000 1.161 54 D CA 0.000 54.004 54.000 0.006 0.000 0.876 54 D CB 1.316 42.136 40.800 0.033 0.000 1.160 54 D HN 0.359 nan 8.370 nan 0.000 0.459 55 L N 3.092 124.279 121.223 -0.059 0.000 1.994 55 L HA -0.235 4.105 4.340 0.000 0.000 0.208 55 L C 2.271 179.195 176.870 0.089 0.000 1.071 55 L CA 1.015 55.792 54.840 -0.105 0.000 0.745 55 L CB -0.544 41.454 42.059 -0.102 0.000 0.892 55 L HN 0.393 nan 8.230 nan 0.000 0.431 56 Q N 0.801 120.643 119.800 0.070 0.000 2.061 56 Q HA -0.036 4.304 4.340 0.000 0.000 0.204 56 Q C 1.138 177.213 176.000 0.125 0.000 0.984 56 Q CA 1.244 57.100 55.803 0.090 0.000 0.846 56 Q CB -0.630 28.137 28.738 0.049 0.000 0.902 56 Q HN 0.533 nan 8.270 nan 0.000 0.421 57 A N 1.691 124.583 122.820 0.120 0.000 2.555 57 A HA 0.050 4.370 4.320 0.000 0.000 0.233 57 A C -1.484 176.198 177.584 0.163 0.000 1.060 57 A CA -0.443 51.664 52.037 0.116 0.000 0.759 57 A CB -0.158 18.903 19.000 0.102 0.000 0.995 57 A HN 0.212 nan 8.150 nan 0.000 0.506 58 P HA 0.005 nan 4.420 nan 0.000 0.245 58 P C 1.503 178.747 177.300 -0.093 0.000 1.203 58 P CA 0.131 63.193 63.100 -0.063 0.000 0.792 58 P CB 0.113 31.779 31.700 -0.056 0.000 0.997 59 L N 0.349 121.586 121.223 0.022 0.000 2.103 59 L HA -0.241 4.099 4.340 0.000 0.000 0.215 59 L C 2.827 179.730 176.870 0.054 0.000 1.080 59 L CA 2.255 57.118 54.840 0.039 0.000 0.764 59 L CB -0.739 41.364 42.059 0.073 0.000 0.890 59 L HN 0.044 nan 8.230 nan 0.000 0.435 60 Y N -0.884 119.421 120.300 0.009 0.000 2.314 60 Y HA -0.100 4.450 4.550 0.000 0.000 0.293 60 Y C 2.236 178.141 175.900 0.009 0.000 1.129 60 Y CA 0.725 58.830 58.100 0.009 0.000 1.201 60 Y CB -0.688 37.777 38.460 0.009 0.000 0.999 60 Y HN -0.008 nan 8.280 nan 0.000 0.541 61 K N 0.934 120.841 120.400 -0.821 0.000 2.280 61 K HA -0.100 4.220 4.320 0.000 0.000 0.202 61 K C 1.697 178.163 176.600 -0.224 0.000 1.047 61 K CA 1.650 57.578 56.287 -0.599 0.000 0.942 61 K CB -0.130 32.011 32.500 -0.599 0.000 0.739 61 K HN 0.451 nan 8.250 nan 0.000 0.457 62 K N 0.485 120.796 120.400 -0.150 0.000 2.211 62 K HA 0.078 4.398 4.320 0.000 0.000 0.201 62 K C 1.993 178.580 176.600 -0.021 0.000 1.052 62 K CA 0.600 56.848 56.287 -0.066 0.000 0.973 62 K CB 0.121 32.594 32.500 -0.044 0.000 0.766 62 K HN 0.067 nan 8.250 nan 0.000 0.466 63 I N 1.191 121.765 120.570 0.006 0.000 2.353 63 I HA -0.209 3.961 4.170 0.000 0.000 0.248 63 I C 2.115 178.255 176.117 0.039 0.000 1.119 63 I CA 1.109 62.433 61.300 0.040 0.000 1.417 63 I CB -0.156 37.891 38.000 0.079 0.000 1.078 63 I HN 0.079 nan 8.210 nan 0.000 0.421 64 I N 0.752 121.346 120.570 0.040 0.000 2.315 64 I HA -0.279 3.891 4.170 0.000 0.000 0.248 64 I C 2.605 178.731 176.117 0.014 0.000 1.117 64 I CA 1.257 62.582 61.300 0.042 0.000 1.404 64 I CB -0.379 37.656 38.000 0.058 0.000 1.071 64 I HN 0.212 nan 8.210 nan 0.000 0.419 65 K N 1.690 122.086 120.400 -0.007 0.000 1.984 65 K HA -0.257 4.063 4.320 0.000 0.000 0.209 65 K C 2.238 178.836 176.600 -0.003 0.000 1.046 65 K CA 1.713 57.993 56.287 -0.011 0.000 0.934 65 K CB -0.032 32.453 32.500 -0.025 0.000 0.717 65 K HN -0.087 nan 8.250 nan 0.000 0.438 66 K N 0.984 121.385 120.400 0.000 0.000 2.152 66 K HA -0.102 4.218 4.320 0.000 0.000 0.206 66 K C 1.912 178.516 176.600 0.006 0.000 1.048 66 K CA 1.322 57.611 56.287 0.003 0.000 0.933 66 K CB -0.158 32.347 32.500 0.009 0.000 0.721 66 K HN 0.227 nan 8.250 nan 0.000 0.447 67 L N -0.155 121.076 121.223 0.013 0.000 2.068 67 L HA -0.054 4.286 4.340 0.000 0.000 0.204 67 L C 2.124 179.000 176.870 0.010 0.000 1.076 67 L CA 0.825 55.673 54.840 0.014 0.000 0.753 67 L CB -0.326 41.747 42.059 0.023 0.000 0.910 67 L HN 0.135 nan 8.230 nan 0.000 0.439 68 L N -0.224 121.005 121.223 0.010 0.000 2.456 68 L HA -0.108 4.232 4.340 0.000 0.000 0.224 68 L C 0.440 177.312 176.870 0.003 0.000 1.148 68 L CA 0.655 55.500 54.840 0.008 0.000 0.825 68 L CB -0.261 41.803 42.059 0.008 0.000 0.937 68 L HN 0.279 nan 8.230 nan 0.000 0.450 69 E N 0.234 120.434 120.200 0.001 0.000 2.373 69 E HA 0.211 4.561 4.350 0.000 0.000 0.233 69 E C 0.385 176.984 176.600 -0.002 0.000 1.035 69 E CA -0.243 56.156 56.400 -0.001 0.000 0.930 69 E CB 0.756 30.454 29.700 -0.003 0.000 1.278 69 E HN 0.167 nan 8.360 nan 0.000 0.452 70 S N 0.000 115.699 115.700 -0.001 0.000 0.000 70 S HA 0.000 4.470 4.470 0.000 0.000 0.000 70 S CA 0.000 58.199 58.200 -0.002 0.000 0.000 70 S CB 0.000 63.198 63.200 -0.003 0.000 0.000 70 S HN 0.000 nan 8.310 nan 0.000 0.000